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【求助】gaussian运行失败
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我作了苏氨酸的频率计算，先是四个收敛后两个是NO出错，后加了opt=gdiis 收敛了，可是试了n次，总是在频率能量计算后出现L103错误，不明白了。 输出的部分如下： Zero-point correction= 0.140693 (Hartree/Particle) Thermal correction to Energy= 0.150051 Thermal correction to Enthalpy= 0.150995 Thermal correction to Gibbs Free Energy= 0.106359 Sum of electronic and zero-point Energies= -438.253455 Sum of electronic and thermal Energies= -438.244098 Sum of electronic and thermal Enthalpies= -438.243153 Sum of electronic and thermal Free Energies= -438.287790 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.158 33.330 93.945 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.238 Rotational 0.889 2.981 28.455 Vibrational 92.381 27.368 25.252 Vibration 1 0.595 1.978 4.849 Vibration 2 0.599 1.965 3.988 Vibration 3 0.623 1.886 2.498 Vibration 4 0.648 1.807 1.941 Vibration 5 0.651 1.798 1.895 Vibration 6 0.671 1.739 1.634 Vibration 7 0.680 1.710 1.530 Vibration 8 0.698 1.657 1.370 Vibration 9 0.743 1.533 1.077 Vibration 10 0.759 1.489 0.996 Vibration 11 0.822 1.330 0.754 Vibration 12 0.896 1.160 0.564 Vibration 13 0.970 1.009 0.431 Q Log10(Q) Ln(Q) Total Bot 0.119834D-48 -48.921420 -112.645733 Total V=0 0.620695D+16 15.792878 36.364445 Vib (Bot) 0.635662D-62 -62.196774 -143.213365 Vib (Bot) 1 0.420050D+01 0.623301 1.435203 Vib (Bot) 2 0.270659D+01 0.432422 0.995689 Vib (Bot) 3 0.122761D+01 0.089059 0.205066 Vib (Bot) 4 0.889363D+00 -0.050921 -0.117250 Vib (Bot) 5 0.864817D+00 -0.063076 -0.145238 Vib (Bot) 6 0.733590D+00 -0.134546 -0.309805 Vib (Bot) 7 0.685151D+00 -0.164214 -0.378116 Vib (Bot) 8 0.613302D+00 -0.212326 -0.488898 Vib (Bot) 9 0.491001D+00 -0.308918 -0.711310 Vib (Bot) 10 0.458771D+00 -0.338404 -0.779204 Vib (Bot) 11 0.365294D+00 -0.437358 -1.007054 Vib (Bot) 12 0.292819D+00 -0.533401 -1.228201 Vib (Bot) 13 0.241654D+00 -0.616807 -1.420250 Vib (V=0) 0.329249D+03 2.517524 5.796814 Vib (V=0) 1 0.473015D+01 0.674875 1.553957 Vib (V=0) 2 0.325239D+01 0.512202 1.179389 Vib (V=0) 3 0.182553D+01 0.261388 0.601868 Vib (V=0) 4 0.152028D+01 0.181923 0.418893 Vib (V=0) 5 0.149895D+01 0.175788 0.404767 Vib (V=0) 6 0.138778D+01 0.142321 0.327706 Vib (V=0) 7 0.134819D+01 0.129752 0.298766 Vib (V=0) 8 0.129129D+01 0.111024 0.255641 Vib (V=0) 9 0.120077D+01 0.079461 0.182965 Vib (V=0) 10 0.117858D+01 0.071359 0.164310 Vib (V=0) 11 0.111922D+01 0.048917 0.112636 Vib (V=0) 12 0.107943D+01 0.033196 0.076436 Vib (V=0) 13 0.105533D+01 0.023390 0.053858 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.510616D+08 7.708094 17.748543 Rotational 0.369198D+06 5.567259 12.819088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000061 -0.000000236 -0.000000304 2 6 -0.000000317 -0.000000741 0.000000202 3 6 0.000000221 0.000000505 -0.000001001 4 6 -0.000000288 -0.000000112 0.000000382 5 8 -0.000000175 0.000000074 0.000000236 6 8 0.000000033 0.000000336 -0.000000040 7 8 0.000000043 -0.000000091 0.000000710 8 7 0.000000352 -0.000000095 -0.000000251 9 1 -0.000000117 -0.000000267 0.000000214 10 1 0.000000095 0.000000115 -0.000000071 11 1 -0.000000117 0.000000368 0.000000002 12 1 -0.000000326 0.000000152 0.000000163 13 1 -0.000000169 0.000000455 0.000000037 14 1 0.000000164 -0.000000397 -0.000000104 15 1 0.000000343 -0.000000273 -0.000000061 16 1 0.000000115 0.000000286 -0.000000031 17 1 0.000000082 -0.000000080 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001001 RMS 0.000000298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000668 RMS 0.000000118 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00150 0.00173 0.00227 0.00370 0.00463 Eigenvalues --- 0.02030 0.03321 0.03881 0.04372 0.04476 Eigenvalues --- 0.04586 0.04809 0.05131 0.05733 0.05901 Eigenvalues --- 0.06936 0.12366 0.12570 0.14306 0.14696 Eigenvalues --- 0.15012 0.15305 0.15557 0.16760 0.18647 Eigenvalues --- 0.19280 0.20039 0.20816 0.24147 0.26684 Eigenvalues --- 0.28785 0.31084 0.32854 0.33119 0.33616 Eigenvalues --- 0.33687 0.34238 0.35434 0.36681 0.38270 Eigenvalues --- 0.44772 0.45138 0.50297 0.51702 0.87950 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 73.39 degrees. Linear search not attempted -- option 19 set. [ Last edited by zhanping on 2010-3-2 at 23:14 ] |
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zhangmt
至尊木虫 (著名写手)
我叫MT
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5楼2010-03-03 18:37:33
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Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87199 0.00000 0.00000 0.00000 0.00000 2.87199 R2 2.27425 0.00000 0.00000 0.00000 0.00000 2.27425 R3 2.56613 0.00000 0.00000 0.00000 0.00000 2.56613 R4 2.92838 0.00000 0.00000 0.00000 0.00000 2.92838 R5 2.76117 0.00000 0.00000 0.00000 0.00000 2.76117 R6 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R7 2.88225 0.00000 0.00000 0.00000 0.00000 2.88225 R8 2.70948 0.00000 0.00000 0.00000 0.00000 2.70949 R9 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 R10 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 R11 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R12 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R13 1.83328 0.00000 0.00000 0.00000 0.00000 1.83328 R14 1.82197 0.00000 0.00000 0.00000 0.00000 1.82197 R15 1.91776 0.00000 0.00000 0.00000 0.00000 1.91776 R16 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A1 2.20011 0.00000 0.00000 0.00000 0.00000 2.20011 A2 1.94520 0.00000 0.00000 0.00000 0.00000 1.94520 A3 2.13766 0.00000 0.00000 0.00000 0.00000 2.13766 A4 1.93656 0.00000 0.00000 0.00000 0.00000 1.93656 A5 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A6 1.85131 0.00000 0.00000 0.00000 0.00000 1.85131 A7 2.00068 0.00000 0.00000 0.00000 0.00000 2.00068 A8 1.87229 0.00000 0.00000 0.00000 0.00000 1.87229 A9 1.88551 0.00000 0.00000 0.00000 0.00000 1.88551 A10 1.98613 0.00000 0.00000 0.00000 0.00000 1.98613 A11 1.81359 0.00000 0.00000 0.00000 0.00000 1.81359 A12 1.88900 0.00000 0.00000 0.00000 0.00000 1.88899 A13 1.94293 0.00000 0.00000 0.00000 0.00000 1.94293 A14 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A15 1.90777 0.00000 0.00000 0.00000 0.00000 1.90777 A16 1.93029 0.00000 0.00000 0.00000 0.00000 1.93029 A17 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A18 1.95016 0.00000 0.00000 0.00000 0.00000 1.95016 A19 1.88655 0.00000 0.00000 0.00000 0.00000 1.88655 A20 1.87209 0.00000 0.00000 0.00000 0.00000 1.87209 A21 1.88902 0.00000 0.00000 0.00000 0.00000 1.88902 A22 1.88345 0.00000 0.00000 0.00000 0.00000 1.88345 A23 1.91181 0.00000 0.00000 0.00000 0.00000 1.91180 A24 1.89543 0.00000 0.00000 0.00000 0.00000 1.89543 A25 1.92966 0.00000 0.00000 0.00000 0.00000 1.92966 A26 1.87732 0.00000 0.00000 0.00000 0.00000 1.87732 D1 -1.79957 0.00000 0.00000 0.00002 0.00002 -1.79956 D2 2.25846 0.00000 0.00000 0.00001 0.00001 2.25848 D3 0.22823 0.00000 0.00000 0.00001 0.00001 0.22824 D4 1.31991 0.00000 0.00000 0.00001 0.00001 1.31992 D5 -0.90524 0.00000 0.00000 0.00001 0.00001 -0.90523 D6 -2.93548 0.00000 0.00000 0.00001 0.00001 -2.93546 D7 3.11679 0.00000 0.00000 0.00000 0.00000 3.11679 D8 -0.04599 0.00000 0.00000 0.00000 0.00000 -0.04599 D9 1.00752 0.00000 0.00000 0.00000 0.00000 1.00752 D10 3.12356 0.00000 0.00000 0.00000 0.00000 3.12356 D11 -1.13299 0.00000 0.00000 0.00000 0.00000 -1.13300 D12 -3.10074 0.00000 0.00000 0.00000 0.00000 -3.10074 D13 -0.98471 0.00000 0.00000 0.00000 0.00000 -0.98471 D14 1.04193 0.00000 0.00000 0.00000 0.00000 1.04192 D15 -1.00729 0.00000 0.00000 0.00000 0.00000 -1.00729 D16 1.10875 0.00000 0.00000 0.00000 0.00000 1.10875 D17 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D18 3.12503 0.00000 0.00000 0.00001 0.00001 3.12504 D19 1.06915 0.00000 0.00000 0.00001 0.00001 1.06916 D20 0.93638 0.00000 0.00000 0.00001 0.00001 0.93639 D21 -1.11950 0.00000 0.00000 0.00001 0.00001 -1.11949 D22 -1.14971 0.00000 0.00000 0.00001 0.00001 -1.14970 D23 3.07760 0.00000 0.00000 0.00001 0.00001 3.07761 D24 3.08344 0.00000 0.00000 0.00000 0.00000 3.08344 D25 0.99210 0.00000 0.00000 0.00000 0.00000 0.99210 D26 -1.11558 0.00000 0.00000 0.00000 0.00000 -1.11557 D27 1.04118 0.00000 0.00000 0.00000 0.00000 1.04118 D28 -1.05016 0.00000 0.00000 0.00000 0.00000 -1.05016 D29 3.12535 0.00000 0.00000 0.00000 0.00000 3.12535 D30 -1.07657 0.00000 0.00000 0.00000 0.00000 -1.07657 D31 3.11527 0.00000 0.00000 0.00000 0.00000 3.11528 D32 1.00760 0.00000 0.00000 0.00000 0.00000 1.00761 D33 3.06795 0.00000 0.00000 -0.00001 -0.00001 3.06794 D34 -1.07055 0.00000 0.00000 0.00000 0.00000 -1.07055 D35 1.05455 0.00000 0.00000 0.00000 0.00000 1.05455 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000028 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-6.890230D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5198 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2035 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3579 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5496 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4611 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5252 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4338 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0992 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0931 -DE/DX = 0.0 ! ! R13 R(6,16) 0.9701 -DE/DX = 0.0 ! ! R14 R(7,17) 0.9641 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0148 -DE/DX = 0.0 ! ! R16 R(8,15) 1.0155 -DE/DX = 0.0 ! ! A1 A(2,1,5) 126.0569 -DE/DX = 0.0 ! ! A2 A(2,1,6) 111.4516 -DE/DX = 0.0 ! ! A3 A(5,1,6) 122.479 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.9566 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.4595 -DE/DX = 0.0 ! ! A6 A(1,2,9) 106.0725 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.6307 -DE/DX = 0.0 ! ! A8 A(3,2,9) 107.2742 -DE/DX = 0.0 ! ! A9 A(8,2,9) 108.0315 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.7967 -DE/DX = 0.0 ! ! A11 A(2,3,7) 103.9113 -DE/DX = 0.0 ! ! A12 A(2,3,10) 108.2315 -DE/DX = 0.0 ! ! A13 A(4,3,7) 111.3218 -DE/DX = 0.0 ! ! A14 A(4,3,10) 110.031 -DE/DX = 0.0 ! ! A15 A(7,3,10) 109.3072 -DE/DX = 0.0 ! ! A16 A(3,4,11) 110.5977 -DE/DX = 0.0 ! ! A17 A(3,4,12) 110.7715 -DE/DX = 0.0 ! ! A18 A(3,4,13) 111.736 -DE/DX = 0.0 ! ! A19 A(11,4,12) 108.0914 -DE/DX = 0.0 ! ! A20 A(11,4,13) 107.2628 -DE/DX = 0.0 ! ! A21 A(12,4,13) 108.2327 -DE/DX = 0.0 ! ! A22 A(1,6,16) 107.9138 -DE/DX = 0.0 ! ! A23 A(3,7,17) 109.5384 -DE/DX = 0.0 ! ! A24 A(2,8,14) 108.6003 -DE/DX = 0.0 ! ! A25 A(2,8,15) 110.5616 -DE/DX = 0.0 ! ! A26 A(14,8,15) 107.5627 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -103.1078 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 129.4004 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) 13.0765 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) 75.6252 -DE/DX = 0.0 ! ! D5 D(6,1,2,8) -51.8665 -DE/DX = 0.0 ! ! D6 D(6,1,2,9) -168.1904 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 178.579 -DE/DX = 0.0 ! ! D8 D(5,1,6,16) -2.6351 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 57.7268 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 178.9668 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -64.9158 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -177.6594 -DE/DX = 0.0 ! ! D13 D(8,2,3,7) -56.4195 -DE/DX = 0.0 ! ! D14 D(8,2,3,10) 59.6979 -DE/DX = 0.0 ! ! D15 D(9,2,3,4) -57.7134 -DE/DX = 0.0 ! ! D16 D(9,2,3,7) 63.5266 -DE/DX = 0.0 ! ! D17 D(9,2,3,10) 179.644 -DE/DX = 0.0 ! ! D18 D(1,2,8,14) 179.0512 -DE/DX = 0.0 ! ! D19 D(1,2,8,15) 61.258 -DE/DX = 0.0 ! ! D20 D(3,2,8,14) 53.6506 -DE/DX = 0.0 ! ! D21 D(3,2,8,15) -64.1426 -DE/DX = 0.0 ! ! D22 D(9,2,8,14) -65.8735 -DE/DX = 0.0 ! ! D23 D(9,2,8,15) 176.3332 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 176.6679 -DE/DX = 0.0 ! ! D25 D(2,3,4,12) 56.8429 -DE/DX = 0.0 ! ! D26 D(2,3,4,13) -63.9179 -DE/DX = 0.0 ! ! D27 D(7,3,4,11) 59.655 -DE/DX = 0.0 ! ! D28 D(7,3,4,12) -60.17 -DE/DX = 0.0 ! ! D29 D(7,3,4,13) 179.0692 -DE/DX = 0.0 ! ! D30 D(10,3,4,11) -61.6829 -DE/DX = 0.0 ! ! D31 D(10,3,4,12) 178.4921 -DE/DX = 0.0 ! ! D32 D(10,3,4,13) 57.7313 -DE/DX = 0.0 ! ! D33 D(2,3,7,17) 175.7804 -DE/DX = 0.0 ! ! D34 D(4,3,7,17) -61.338 -DE/DX = 0.0 ! ! D35 D(10,3,7,17) 60.4213 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 就在这死掉了。 请教下! |
2楼2010-03-02 23:15:53
zhangmt
至尊木虫 (著名写手)
我叫MT
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3楼2010-03-03 10:26:59
4楼2010-03-03 16:34:28